2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride

C15H19Cl2F3N6OS — CID 120812260

IUPAC2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cnc(-c2ncccn2)s1
InChIInChI=1S/C15H17F3N6OS.2ClH/c16-15(17,18)11(24-6-4-19-5-7-24)9-22-13(25)10-8-23-14(26-10)12-20-2-1-3-21-12;;/h1-3,8,11,19H,4-7,9H2,(H,22,25);2*1H
InChIKeyRPPHPTHOKLOMGB-UHFFFAOYSA-N
MW459.33 g/mol
LogP2.01
Rot. Bonds5

About 2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride

2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride (PubChem CID 120812260) has the molecular formula C15H19Cl2F3N6OS and a molecular weight of 459.33 g/mol. Its IUPAC name is 2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride
PubChem CID120812260
Molecular FormulaC15H19Cl2F3N6OS
Molecular Weight459.33 g/mol
Exact Mass458.07
IUPAC Name2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cnc(-c2ncccn2)s1
InChIInChI=1S/C15H17F3N6OS.2ClH/c16-15(17,18)11(24-6-4-19-5-7-24)9-22-13(25)10-8-23-14(26-10)12-20-2-1-3-21-12;;/h1-3,8,11,19H,4-7,9H2,(H,22,25);2*1H
InChIKeyRPPHPTHOKLOMGB-UHFFFAOYSA-N
XLogP2.01
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(Pyrimidin-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 45822006
2-tert-butyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 47886341
2-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 53547436
2-(ethylamino)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-5-pyrimidinecarboxamide
CID 72892964
2-ethyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 47427175
N-isopropyl-5-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]carbonyl}pyrimidin-2-amine
CID 74240734
N-cyclopropyl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 117084678
N-(3-amino-2,2-difluoropropyl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide;hydrochloride
CID 120410393
N-(3-amino-2,2-difluoropropyl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 120411135
N-(3-amino-2,2-difluoropropyl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 120411136
2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 120812261
1-(4-Pyrimidin-2-ylpiperazin-1-yl)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-1-one
CID 133508574

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The IUPAC name of 2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride (CID 120812260) is 2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for 2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The canonical SMILES for 2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride is Cl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cnc(-c2ncccn2)s1.
What is the InChIKey of 2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The InChIKey is RPPHPTHOKLOMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6OS.2ClH/c16-15(17,18)11(24-6-4-19-5-7-24)9-22-13(25)10-8-23-14(26-10)12-20-2-1-3-21-12;;/h1-3,8,11,19H,4-7,9H2,(H,22,25);2*1H.
What are the key properties of 2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride has a molecular weight of 459.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 120812260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).